4-(methylsulfanylmethyl)azepane

C8H17NS — CID 115070844

IUPAC4-(methylsulfanylmethyl)azepane
SMILESCSCC1CCCNCC1
InChIInChI=1S/C8H17NS/c1-10-7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3
InChIKeyAEHGZQJTQOUCRS-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.74
Rot. Bonds2

About 4-(methylsulfanylmethyl)azepane

4-(methylsulfanylmethyl)azepane (PubChem CID 115070844) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)azepane.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)azepane
PubChem CID115070844
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name4-(methylsulfanylmethyl)azepane
SMILESCSCC1CCCNCC1
InChIInChI=1S/C8H17NS/c1-10-7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3
InChIKeyAEHGZQJTQOUCRS-UHFFFAOYSA-N
XLogP1.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)azepane?
The IUPAC name of 4-(methylsulfanylmethyl)azepane (CID 115070844) is 4-(methylsulfanylmethyl)azepane.
What is the SMILES notation for 4-(methylsulfanylmethyl)azepane?
The canonical SMILES for 4-(methylsulfanylmethyl)azepane is CSCC1CCCNCC1.
What is the InChIKey of 4-(methylsulfanylmethyl)azepane?
The InChIKey is AEHGZQJTQOUCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-10-7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)azepane?
4-(methylsulfanylmethyl)azepane has a molecular weight of 159.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)azepane is sourced from PubChem (CID 115070844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).